1-(2-chlorophenyl)-3-(1-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 353013
• 分子式: C21H24ClN7O2
• 平均质量: 441.91396
• 单一同位素质量: 441.16800072
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nc(cc2)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H24ClN7O2/c1-15-7-13-28(26-15)14-20(30)27-11-8-16(9-12-27)29-19(6-10-23-29)25-21(31)24-18-5-3-2-4-17(18)22/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,24,25,31)
• InChIKey: WVIQGKIQGZTNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-(1-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(2-chlorophenyl)-3-(2-{1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(2-chlorophenyl)-N'-(1-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.833768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7264088
• LogD (pH = 7.4): 1.7271925
• Log P: 1.7273564
• 摩尔折射率: 141.7304 cm^3
• 极化性: 44.372387 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -6.64
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5